5-[1-(cyclopentylmethyl)pyrrolidin-2-yl]-N-(1-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide

• ChemBase编号: 650784
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: s1c(C2N(CC3CCCC3)CCC2)ccc1C(=O)Nc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)NC(=O)c1ccc(s1)C1CCCN1CC1CCCC1
• InChI: InChI=1S/C19H26N4OS/c1-22-13-15(11-20-22)21-19(24)18-9-8-17(25-18)16-7-4-10-23(16)12-14-5-2-3-6-14/h8-9,11,13-14,16H,2-7,10,12H2,1H3,(H,21,24)
• InChIKey: YTRCQOFJLVBHFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclopentylmethyl)pyrrolidin-2-yl]-N-(1-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(cyclopentylmethyl)pyrrolidin-2-yl]-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
• 别名: 5-[1-(cyclopentylmethyl)-2-pyrrolidinyl]-N-(1-methyl-1H-pyrazol-4-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.599221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33604252
• LogD (pH = 7.4): 1.840152
• Log P: 3.6149874
• 摩尔折射率: 114.0668 cm^3
• 极化性: 38.666046 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.75
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5